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CHEBI:199438 - 13-Demethoxy-13-methylascomycin

ChEBI IDCHEBI:199438
ChEBI Name13-Demethoxy-13-methylascomycin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H69NO11
Net Charge0
Average Mass776.021
Monoisotopic Mass775.48706
SMILESCC[C@@H]1/C=C(/C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2C
InChIInChI=1S/C43H69NO11/c1-10-31-18-24(2)17-25(3)19-37(53-9)39-26(4)20-28(6)43(51,55-39)40(48)41(49)44-16-12-11-13-32(44)42(50)54-38(29(7)34(46)23-35(31)47)27(5)21-30-14-15-33(45)36(22-30)52-8/h18,21,25-26,28-34,36-39,45-46,51H,10-17,19-20,22-23H2,1-9H3/b24-18-,27-21+/t25-,26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38+,39-,43+/m0/s1
InChIKeyFMXJJPHNGGRBTC-ZFYDLYRZSA-N
Species of MetaboliteComponentSourceComments
Streptomyces hygroscopicus (ncbitaxon:1912) - PubMed (16466025)
ChEBI Ontology
Outgoing Relation(s)
13-Demethoxy-13-methylascomycin (CHEBI:199438) is a lactam (CHEBI:24995)
13-Demethoxy-13-methylascomycin (CHEBI:199438) is a macrolide (CHEBI:25106)
IUPAC Name 
(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24S,25S,27R)-17-ethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-13,19,21,25,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
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78439602ChemSpider